O. Agboola

A critical appraisal of structure-based virtual screening, binding free energy methods, and AI-driven molecular design across the evolving computational landscape of drug discovery

Activity cliffs resist prediction within and across protein kinases: a leakage-controlled machine-learning analysis of structure-potency discontinuities.

Activity cliffs, that is pairs of closely related molecules with large potency differences, limit the reliability of structure-activity models, and it is commonly assumed that the chemistry responsible for a cliff carries information that generalizes to other targets. We tested this assumption directly across the prote...